Molecule card · MolClass #50117
22406227
22406227: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22406227Mitochondrial Fusion · compound_name
- MolClass ID
- 50117
- InChIKey
- FEEYKVCPKPHZFI-UHFFFAOYSA-N
- Canonical SMILES
- COc3cccc(CC(=O)Nc1ccc2nc(C)sc2(c1))c3
- Standard InChI
- InChI=1S/C17H16N2O2S/c1-11-18-15-7-6-13(10-16(15)22-11)19-17(20)9-12-4-3-5-14(8-12)21-2/h3-8,10H,9H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1csc2cc(ccc12)N[CH]Cc3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.488
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 22406227